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Theoretical modeling of vibrational ...

Thomas, Martin.

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Theoretical modeling of vibrational spectra in the liquid phase

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Theoretical modeling of vibrational spectra in the liquid phase/ by Martin Thomas.
作者:	Thomas, Martin.
出版者:	Cham :Springer International Publishing : : 2017.,
面頁冊數:	xxxiv, 184 p. :ill., digital ;24 cm.
內容註:	Introduction -- Theoretical Background -- Methodological Developments -- Applications -- Conclusion and Outlook -- Computational Details -- Mathematical Derivations -- The Method of Imaginary Time Propagation.
Contained By:	Springer eBooks
標題:	Vibrational spectra. -
電子資源:	http://dx.doi.org/10.1007/978-3-319-49628-3
ISBN:	9783319496283

Theoretical modeling of vibrational spectra in the liquid phase
Thomas, Martin.

Theoretical modeling of vibrational spectra in the liquid phase[electronic resource] /by Martin Thomas. - Cham :Springer International Publishing :2017. - xxxiv, 184 p. :ill., digital ;24 cm. - Springer theses,2190-5053. - Springer theses..

Introduction -- Theoretical Background -- Methodological Developments -- Applications -- Conclusion and Outlook -- Computational Details -- Mathematical Derivations -- The Method of Imaginary Time Propagation.

This thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations. The author systematically introduces theoretical basics and discusses the implications of approximating the atomic nuclei as classical particles. The strengths of the methodology are demonstrated through several different examples. Of particular interest are ionic liquids, since their properties are governed by strong and diverse intermolecular interactions in the liquid state. As a novel contribution to the field, the author presents an alternative route toward infrared and Raman intensities on the basis of a Voronoi tessellation of the electron density. This technique is superior to existing approaches regarding the computational resources needed. Moreover, this book presents an innovative approach to obtaining the magnetic moments and vibrational circular dichroism spectra of liquids, and demonstrates its excellent agreement with experimental reference data.

ISBN: 9783319496283

Standard No.: 10.1007/978-3-319-49628-3doiSubjects--Topical Terms:

592636
Vibrational spectra.

LC Class. No.: QD96.V53

Dewey Class. No.: 543.54

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